Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants
Author:
Affiliation:
1. Department of Chemistry and Supercomputing Institute, 207 Pleasant Street SE, University of Minnesota, Minneapolis, Minnesota 55455-0431
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp055336f
Reference100 articles.
1. The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives
2. Prediction of the pKa of Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF
3. Ab Initio Calculations of Absolute pKa Values in Aqueous Solution I. Carboxylic Acids
4. Theoretical pK a calculations of proteins; the tyrosine and lysine residues of b-elicitin
5. Computation of the influence of chemical substitution on the p K a of pyridine using semiempirical and ab initio methods
Cited by 389 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives, and their hydrogen bonding interactions with water molecules;2024-01-29
2. Development of a multi‐step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes;Journal of Computational Chemistry;2024-01-23
3. Synchronous and basic asynchronous hydrogen-atom abstraction of benzylic substrates by high-valent iron–oxo porphyrin species;Organic Chemistry Frontiers;2024
4. The role of helicity in PFAS resistance to degradation: DFT simulation of electron capture and defluorination;Physical Chemistry Chemical Physics;2024
5. Metal-binding cyclodextrins: Synthesis and complexation with Zn2+ and Ga3+ cations towards antimicrobial applications;Carbohydrate Polymers;2023-12
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3